1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol

C29H28F6O — CID 88857802

About 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol

1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol (PubChem CID 88857802) has the molecular formula C29H28F6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol
• PubChem CID: 88857802
• Molecular Formula: C29H28F6O
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol
• SMILES: Cc1ccc(-c2ccc(C3CCC(CCc4ccc(C(C)O)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C29H28F6O/c1-15-3-11-22(28(34)24(15)30)23-14-13-21(27(33)29(23)35)18-7-4-17(5-8-18)6-9-19-10-12-20(16(2)36)26(32)25(19)31/h3,10-14,16-18,36H,4-9H2,1-2H3
• InChIKey: JAGVJIUGYSZLBD-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol?

The IUPAC name of 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol (CID 88857802) is 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol.

What is the SMILES notation for 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol?

The canonical SMILES for 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol is Cc1ccc(-c2ccc(C3CCC(CCc4ccc(C(C)O)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol?

The InChIKey is JAGVJIUGYSZLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6O/c1-15-3-11-22(28(34)24(15)30)23-14-13-21(27(33)29(23)35)18-7-4-17(5-8-18)6-9-19-10-12-20(16(2)36)26(32)25(19)31/h3,10-14,16-18,36H,4-9H2,1-2H3.

What are the key properties of 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol?

1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol has a molecular weight of 506.53 g/mol, XLogP of 8.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]ethanol is sourced from PubChem (CID 88857802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).